element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 14:59:44 -116.189604 4.920108 BFGS: 1 14:59:44 -117.764484 4.296797 BFGS: 2 14:59:44 -118.710201 4.489217 BFGS: 3 14:59:44 -119.400900 4.312664 BFGS: 4 14:59:44 -120.019618 3.771071 BFGS: 5 14:59:44 -120.592026 2.752491 BFGS: 6 14:59:44 -121.110042 1.725820 BFGS: 7 14:59:44 -121.605779 1.772729 BFGS: 8 14:59:44 -122.049788 1.836222 BFGS: 9 14:59:44 -122.441537 1.842259 BFGS: 10 14:59:44 -122.761305 1.791063 BFGS: 11 14:59:44 -123.032018 1.723248 BFGS: 12 14:59:44 -123.269945 1.650716 BFGS: 13 14:59:44 -123.479951 1.569006 BFGS: 14 14:59:44 -123.665266 1.477438 BFGS: 15 14:59:44 -123.828621 1.383069 BFGS: 16 14:59:44 -123.972790 1.285949 BFGS: 17 14:59:44 -124.100189 1.192172 BFGS: 18 14:59:45 -124.213319 1.094859 BFGS: 19 14:59:45 -124.315407 1.005527 BFGS: 20 14:59:45 -124.409061 0.917647 BFGS: 21 14:59:45 -124.496610 0.842062 BFGS: 22 14:59:45 -124.578988 0.811759 BFGS: 23 14:59:45 -124.657359 0.859552 BFGS: 24 14:59:45 -124.732357 0.897870 BFGS: 25 14:59:45 -124.804888 0.928686 BFGS: 26 14:59:45 -124.875412 0.952379 BFGS: 27 14:59:45 -124.944373 0.970638 BFGS: 28 14:59:45 -125.012135 0.983598 BFGS: 29 14:59:45 -125.078857 0.993251 BFGS: 30 14:59:45 -125.144464 0.999702 BFGS: 31 14:59:45 -125.209042 1.002423 BFGS: 32 14:59:45 -125.272296 1.001767 BFGS: 33 14:59:45 -125.334056 0.998284 BFGS: 34 14:59:45 -125.394194 0.992222 BFGS: 35 14:59:45 -125.452612 0.982871 BFGS: 36 14:59:45 -125.509192 0.970268 BFGS: 37 14:59:45 -125.563874 0.954379 BFGS: 38 14:59:45 -125.616730 0.935684 BFGS: 39 14:59:45 -125.667794 0.913087 BFGS: 40 14:59:45 -125.717080 0.887075 BFGS: 41 14:59:45 -125.764783 0.857570 BFGS: 42 14:59:45 -125.810870 0.825939 BFGS: 43 14:59:45 -125.855742 0.791744 BFGS: 44 14:59:45 -125.897726 0.756545 BFGS: 45 14:59:45 -125.936845 0.720462 BFGS: 46 14:59:45 -125.973816 0.685130 BFGS: 47 14:59:45 -126.009160 0.649151 BFGS: 48 14:59:45 -126.043401 0.613521 BFGS: 49 14:59:45 -126.076733 0.577401 BFGS: 50 14:59:45 -126.109461 0.543229 BFGS: 51 14:59:45 -126.141766 0.542736 BFGS: 52 14:59:45 -126.173836 0.571772 BFGS: 53 14:59:45 -126.205790 0.602246 BFGS: 54 14:59:45 -126.237625 0.632816 BFGS: 55 14:59:45 -126.269413 0.663232 BFGS: 56 14:59:45 -126.301425 0.691209 BFGS: 57 14:59:45 -126.333703 0.717334 BFGS: 58 14:59:45 -126.366153 0.739619 BFGS: 59 14:59:45 -126.398906 0.755751 BFGS: 60 14:59:45 -126.432570 0.762456 BFGS: 61 14:59:45 -126.467020 0.759067 BFGS: 62 14:59:45 -126.502081 0.738464 BFGS: 63 14:59:45 -126.537462 0.690000 BFGS: 64 14:59:45 -126.572881 0.599540 BFGS: 65 14:59:45 -126.608555 0.458304 BFGS: 66 14:59:45 -126.645765 0.377094 BFGS: 67 14:59:45 -126.689295 0.424358 BFGS: 68 14:59:45 -126.728809 0.470410 BFGS: 69 14:59:45 -126.768166 0.616212 BFGS: 70 14:59:45 -126.812118 0.754500 BFGS: 71 14:59:45 -126.861291 0.887365 BFGS: 72 14:59:45 -126.914479 0.961926 BFGS: 73 14:59:45 -126.969284 0.864937 BFGS: 74 14:59:46 -127.046464 0.938030 BFGS: 75 14:59:46 -127.117209 0.928780 BFGS: 76 14:59:46 -127.218593 0.907533 BFGS: 77 14:59:46 -127.300660 0.882111 BFGS: 78 14:59:46 -127.367594 0.888783 BFGS: 79 14:59:46 -127.431211 0.927377 BFGS: 80 14:59:46 -127.494116 0.997577 BFGS: 81 14:59:46 -127.558337 1.086762 BFGS: 82 14:59:46 -127.623282 1.186969 BFGS: 83 14:59:46 -127.697774 1.286511 BFGS: 84 14:59:46 -127.792278 1.470945 BFGS: 85 14:59:46 -127.889475 1.732841 BFGS: 86 14:59:46 -128.038429 1.974658 BFGS: 87 14:59:46 -128.244374 2.077022 BFGS: 88 14:59:46 -128.437053 1.798677 BFGS: 89 14:59:46 -128.584272 1.648839 BFGS: 90 14:59:46 -128.682237 1.438948 BFGS: 91 14:59:46 -128.763081 0.908912 BFGS: 92 14:59:46 -128.817879 0.443845 BFGS: 93 14:59:46 -128.840585 0.551988 BFGS: 94 14:59:46 -128.862975 0.453807 BFGS: 95 14:59:46 -128.889219 0.539497 BFGS: 96 14:59:46 -128.905926 0.333914 BFGS: 97 14:59:46 -128.919793 0.293430 BFGS: 98 14:59:46 -128.931738 0.279462 BFGS: 99 14:59:46 -128.947750 0.404617 BFGS: 100 14:59:47 -128.962753 0.418086 BFGS: 101 14:59:47 -128.976553 0.369123 BFGS: 102 14:59:47 -128.989216 0.294315 BFGS: 103 14:59:47 -129.000537 0.311013 BFGS: 104 14:59:47 -129.010757 0.305261 BFGS: 105 14:59:47 -129.020331 0.286582 BFGS: 106 14:59:47 -129.029246 0.272866 BFGS: 107 14:59:47 -129.037942 0.263176 BFGS: 108 14:59:47 -129.046551 0.240480 BFGS: 109 14:59:47 -129.054907 0.207305 BFGS: 110 14:59:47 -129.063016 0.200864 BFGS: 111 14:59:47 -129.070538 0.207717 BFGS: 112 14:59:47 -129.077312 0.202111 BFGS: 113 14:59:47 -129.083199 0.173925 BFGS: 114 14:59:47 -129.088675 0.176684 BFGS: 115 14:59:47 -129.093653 0.198629 BFGS: 116 14:59:47 -129.100309 0.207172 BFGS: 117 14:59:47 -129.106628 0.195905 BFGS: 118 14:59:47 -129.115691 0.243412 BFGS: 119 14:59:47 -129.124681 0.288820 BFGS: 120 14:59:48 -129.133094 0.287870 BFGS: 121 14:59:48 -129.141061 0.265587 BFGS: 122 14:59:48 -129.148369 0.265082 BFGS: 123 14:59:48 -129.155169 0.277474 BFGS: 124 14:59:48 -129.161578 0.291091 BFGS: 125 14:59:48 -129.168027 0.303787 BFGS: 126 14:59:48 -129.174712 0.318477 BFGS: 127 14:59:48 -129.181613 0.330383 BFGS: 128 14:59:48 -129.189218 0.341987 BFGS: 129 14:59:48 -129.196592 0.360725 BFGS: 130 14:59:48 -129.204378 0.389186 BFGS: 131 14:59:48 -129.214430 0.327251 BFGS: 132 14:59:48 -129.226214 0.273210 BFGS: 133 14:59:48 -129.237708 0.262676 BFGS: 134 14:59:48 -129.250486 0.282461 BFGS: 135 14:59:48 -129.259953 0.346967 BFGS: 136 14:59:48 -129.272374 0.419890 BFGS: 137 14:59:48 -129.286532 0.507151 BFGS: 138 14:59:48 -129.311817 0.741589 BFGS: 139 14:59:48 -129.387436 1.129241 BFGS: 140 14:59:48 -129.512113 1.491614 BFGS: 141 14:59:48 -129.669528 1.770833 BFGS: 142 14:59:49 -129.849133 1.678968 BFGS: 143 14:59:49 -129.977385 1.225150 BFGS: 144 14:59:49 -130.027969 1.263721 BFGS: 145 14:59:49 -130.071205 0.681040 BFGS: 146 14:59:49 -130.131904 0.959984 BFGS: 147 14:59:49 -130.170050 1.322443 BFGS: 148 14:59:49 -130.209669 0.701668 BFGS: 149 14:59:49 -130.250477 0.483009 BFGS: 150 14:59:49 -130.285323 0.465785 BFGS: 151 14:59:49 -130.313954 0.487346 BFGS: 152 14:59:49 -130.337559 0.439372 BFGS: 153 14:59:49 -130.360058 0.392063 BFGS: 154 14:59:49 -130.383354 0.402607 BFGS: 155 14:59:49 -130.400199 0.373961 BFGS: 156 14:59:49 -130.416713 0.373260 BFGS: 157 14:59:49 -130.431483 0.263051 BFGS: 158 14:59:49 -130.444490 0.207087 BFGS: 159 14:59:49 -130.453183 0.197084 BFGS: 160 14:59:49 -130.462282 0.256195 BFGS: 161 14:59:49 -130.474733 0.310145 BFGS: 162 14:59:49 -130.486896 0.286806 BFGS: 163 14:59:49 -130.498432 0.394744 BFGS: 164 14:59:49 -130.503753 0.335277 BFGS: 165 14:59:49 -130.514502 0.244974 BFGS: 166 14:59:49 -130.522590 0.210612 BFGS: 167 14:59:49 -130.533323 0.217546 BFGS: 168 14:59:50 -130.540390 0.222697 BFGS: 169 14:59:50 -130.547661 0.219634 BFGS: 170 14:59:50 -130.556140 0.225486 BFGS: 171 14:59:50 -130.566159 0.235457 BFGS: 172 14:59:50 -130.573772 0.245633 BFGS: 173 14:59:50 -130.580602 0.236364 BFGS: 174 14:59:50 -130.586068 0.223094 BFGS: 175 14:59:50 -130.591412 0.174701 BFGS: 176 14:59:50 -130.596404 0.151055 BFGS: 177 14:59:50 -130.600956 0.150208 BFGS: 178 14:59:50 -130.605325 0.182629 BFGS: 179 14:59:50 -130.610411 0.229013 BFGS: 180 14:59:50 -130.615251 0.240822 BFGS: 181 14:59:50 -130.619723 0.202970 BFGS: 182 14:59:50 -130.622939 0.159883 BFGS: 183 14:59:50 -130.625979 0.157722 BFGS: 184 14:59:50 -130.629422 0.176667 BFGS: 185 14:59:50 -130.633304 0.224204 BFGS: 186 14:59:50 -130.637508 0.276094 BFGS: 187 14:59:50 -130.641895 0.288493 BFGS: 188 14:59:50 -130.646568 0.272615 BFGS: 189 14:59:50 -130.651498 0.236522 BFGS: 190 14:59:50 -130.656441 0.199388 BFGS: 191 14:59:50 -130.661379 0.218772 BFGS: 192 14:59:50 -130.666272 0.226855 BFGS: 193 14:59:50 -130.671258 0.223290 BFGS: 194 14:59:50 -130.676335 0.207693 BFGS: 195 14:59:50 -130.681293 0.214555 BFGS: 196 14:59:50 -130.686062 0.214792 BFGS: 197 14:59:50 -130.690420 0.205273 BFGS: 198 14:59:50 -130.694943 0.197884 BFGS: 199 14:59:50 -130.699384 0.192411 BFGS: 200 14:59:50 -130.704681 0.185380 BFGS: 201 14:59:51 -130.712158 0.183110 BFGS: 202 14:59:51 -130.716903 0.182674 BFGS: 203 14:59:51 -130.721810 0.434691 BFGS: 204 14:59:51 -130.727038 0.297237 BFGS: 205 14:59:51 -130.736350 0.262935 BFGS: 206 14:59:51 -130.746049 0.274100 BFGS: 207 14:59:51 -130.756277 0.364207 BFGS: 208 14:59:51 -130.765105 0.297928 BFGS: 209 14:59:51 -130.773506 0.287051 BFGS: 210 14:59:51 -130.782932 0.319188 BFGS: 211 14:59:51 -130.791498 0.350482 BFGS: 212 14:59:51 -130.800503 0.363403 BFGS: 213 14:59:51 -130.809267 0.361034 BFGS: 214 14:59:51 -130.817501 0.343439 BFGS: 215 14:59:51 -130.825397 0.341986 BFGS: 216 14:59:51 -130.832892 0.348806 BFGS: 217 14:59:51 -130.840143 0.353612 BFGS: 218 14:59:51 -130.847024 0.360952 BFGS: 219 14:59:51 -130.853803 0.371598 BFGS: 220 14:59:51 -130.863099 0.375141 BFGS: 221 14:59:51 -130.877414 0.454863 BFGS: 222 14:59:51 -130.898406 0.550524 BFGS: 223 14:59:51 -130.928720 0.651514 BFGS: 224 14:59:51 -130.971060 0.749068 BFGS: 225 14:59:51 -131.027050 0.815430 BFGS: 226 14:59:51 -131.093519 0.797717 BFGS: 227 14:59:52 -131.155344 0.646755 BFGS: 228 14:59:52 -131.196001 0.519285 BFGS: 229 14:59:52 -131.226247 0.503101 BFGS: 230 14:59:52 -131.249066 0.510014 BFGS: 231 14:59:52 -131.270587 0.496074 BFGS: 232 14:59:52 -131.286805 0.495541 BFGS: 233 14:59:52 -131.303635 0.472721 BFGS: 234 14:59:52 -131.316545 0.439425 BFGS: 235 14:59:52 -131.328551 0.382181 BFGS: 236 14:59:52 -131.337943 0.366072 BFGS: 237 14:59:52 -131.345771 0.214409 BFGS: 238 14:59:52 -131.350951 0.224020 BFGS: 239 14:59:52 -131.354527 0.157555 BFGS: 240 14:59:52 -131.359290 0.160759 BFGS: 241 14:59:52 -131.362725 0.167977 BFGS: 242 14:59:52 -131.365656 0.172003 BFGS: 243 14:59:52 -131.369527 0.124383 BFGS: 244 14:59:52 -131.371566 0.082052 BFGS: 245 14:59:52 -131.372387 0.054627 BFGS: 246 14:59:52 -131.372796 0.047223 BFGS: 247 14:59:52 -131.373230 0.039883 BFGS: 248 14:59:52 -131.373617 0.039370 BFGS: 249 14:59:52 -131.373886 0.036456 BFGS: 250 14:59:52 -131.374063 0.028105 BFGS: 251 14:59:52 -131.374198 0.030502 BFGS: 252 14:59:52 -131.374308 0.027976 BFGS: 253 14:59:52 -131.374408 0.025856 BFGS: 254 14:59:52 -131.374523 0.032550 BFGS: 255 14:59:52 -131.374675 0.033468 BFGS: 256 14:59:52 -131.374843 0.032625 BFGS: 257 14:59:52 -131.374979 0.032021 BFGS: 258 14:59:52 -131.375062 0.020634 BFGS: 259 14:59:52 -131.375112 0.016012 BFGS: 260 14:59:52 -131.375150 0.015596 BFGS: 261 14:59:52 -131.375182 0.017097 BFGS: 262 14:59:53 -131.375207 0.014592 BFGS: 263 14:59:53 -131.375222 0.009499 BFGS: 264 14:59:53 -131.375232 0.008174 BFGS: 265 14:59:53 -131.375239 0.007259 BFGS: 266 14:59:53 -131.375246 0.005712 BFGS: 267 14:59:53 -131.375250 0.005268 BFGS: 268 14:59:53 -131.375252 0.003287 BFGS: 269 14:59:53 -131.375253 0.002372 BFGS: 270 14:59:53 -131.375254 0.002328 BFGS: 271 14:59:53 -131.375255 0.002195 BFGS: 272 14:59:53 -131.375257 0.002707 BFGS: 273 14:59:53 -131.375258 0.003418 BFGS: 274 14:59:53 -131.375260 0.004236 BFGS: 275 14:59:53 -131.375263 0.004392 BFGS: 276 14:59:53 -131.375266 0.003401 BFGS: 277 14:59:53 -131.375268 0.002572 BFGS: 278 14:59:53 -131.375269 0.001633 BFGS: 279 14:59:53 -131.375270 0.001067 BFGS: 280 14:59:53 -131.375270 0.000697 BFGS: 281 14:59:53 -131.375270 0.000630 BFGS: 282 14:59:53 -131.375270 0.000301 BFGS: 283 14:59:53 -131.375270 0.000099 BFGS: 284 14:59:53 -131.375270 0.000052 BFGS: 285 14:59:53 -131.375270 0.000034 BFGS: 286 14:59:53 -131.375270 0.000020 BFGS: 287 14:59:53 -131.375270 0.000010 BFGS: 288 14:59:53 -131.375270 0.000005 BFGS: 289 14:59:53 -131.375270 0.000002 BFGS: 290 14:59:53 -131.375270 0.000001 BFGS: 291 14:59:53 -131.375270 0.000000 BFGS: 292 14:59:53 -131.375270 0.000000 BFGS: 293 14:59:53 -131.375270 0.000000 BFGS: 294 14:59:53 -131.375270 0.000000 BFGS: 295 14:59:53 -131.375270 0.000000 BFGS: 296 14:59:53 -131.375270 0.000000 BFGS: 297 14:59:53 -131.375270 0.000000 BFGS: 298 14:59:53 -131.375270 0.000000 BFGS: 299 14:59:54 -131.375270 0.000000 BFGS: 300 14:59:54 -131.375270 0.000000 BFGS: 301 14:59:54 -131.375270 0.000000 BFGS: 302 14:59:54 -131.375270 0.000000 BFGS: 303 14:59:54 -131.375270 0.000000 Minimization converged after 303 steps. Maximum force component: 6.582914344445708e-09 eV/Angstrom Maximum stress component: 1.1994567798406202e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.02249789 0.95373506 0.74487042] [0.67542539 0.03604932 0.3668415 ] [0.34897216 0.41328777 0.25542355] [0.25637146 0.58931757 0.55987455] [0.63659122 0.5886393 0.86514022] [0.03629531 0.09705593 0.38584903] [0.74990909 0.43477557 0.46019636] [0.57823824 0.12667434 0.80422906] [0.92526932 0.79146264 0.15520061] [0.3707739 0.31022281 0.96326608] [0.32536794 0.89588315 0.27075732] [0.52332902 0.76311546 0.08259733] [0.49397321 0.62403832 0.28264853] [0.88648679 0.13410579 0.50131932] [0.40819746 0.16753019 0.19894987] [0.46032235 0.40786676 0.79576373] [0.12755618 0.85019655 0.33827546] [0.67512305 0.81504348 0.97053039]] cellpar = Cell([[6.8828965800520345, -0.35715589268072484, -0.036360951808019064], [0.8361096605907512, 5.3236879513415065, 0.3779467543232061], [-3.2253382496296665, 2.4155181844266354, 6.486081349749554]]) forces = [[-5.78714820e-10 2.03533033e-09 4.07765202e-09] [-2.45687163e-10 -2.09266812e-09 -1.40847095e-10] [-4.16091600e-10 -3.09599996e-09 2.87059135e-09] [ 2.19127289e-09 -4.48266185e-09 5.55084712e-10] [-1.54551834e-09 4.05568037e-10 1.19185655e-09] [ 8.94624125e-10 -9.59096454e-11 5.55678273e-10] [-7.48129111e-10 7.19237180e-11 -9.43188593e-10] [-3.13494387e-09 1.37610299e-09 -2.90633033e-09] [ 2.48270295e-09 -6.58291434e-09 -2.32212925e-09] [ 1.32971937e-09 -1.47832455e-09 3.41953323e-10] [-1.81427721e-09 5.06894641e-09 -1.86017272e-09] [ 5.79946591e-09 7.32528169e-10 2.82498322e-09] [ 2.67770087e-10 -2.19645762e-09 -1.09054226e-09] [-1.69569487e-10 2.55857029e-09 -2.85974580e-09] [-6.22999803e-10 -8.86903594e-10 -1.88481089e-09] [-2.28146923e-10 1.37992903e-09 -3.65880710e-10] [-3.31243914e-09 4.52642685e-09 1.32652443e-09] [-1.49037484e-10 2.75651428e-09 6.29317992e-10]] stress = [ 2.38964992e-11 -6.93777003e-11 -1.19945678e-10 -1.43249004e-11 9.83046344e-12 -3.20724477e-11] energy per atom = -7.2986260970341466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0